MMsINC Database Search


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MMsINC code: MMs00396713

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1cc(C)c(OCC(O\N=C(/N)\c2ncccc2)=O)cc1

InChI:

InChI=1/C15H14ClN3O3/c1-10-8-11(16)5-6-13(10)21-9-14(20)22-19-15(17)12-4-2-3-7-18-12/h2-8H,9H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.682 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -3.79459	SlogP: 2.28592	Reactive groups: 0

Topological Properties
Globularity: 0.00386299	Sterimol/B1: 2.04315	Sterimol/B2: 2.37742	Sterimol/B3: 2.51208
Sterimol/B4: 6.71491	Sterimol/L: 19.5108

Surface and Volume Properties
Accessible surface: 575.016	Positive charged surface: 332.741	Negative charged surface: 242.274	Volume: 284.5
Hydrophobic surface: 443.602	Hydrophilic surface: 131.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.